2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate

C10H9ClF2O5S — CID 65373920

IUPAC2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
SMILESCOCCOC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C10H9ClF2O5S/c1-17-4-5-18-10(14)8-6(12)2-3-7(9(8)13)19(11,15)16/h2-3H,4-5H2,1H3
InChIKeyGDKYLORKKVRXKR-UHFFFAOYSA-N
MW314.69 g/mol
LogP1.70
Rot. Bonds5

About 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate

2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate (PubChem CID 65373920) has the molecular formula C10H9ClF2O5S and a molecular weight of 314.69 g/mol. Its IUPAC name is 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
PubChem CID65373920
Molecular FormulaC10H9ClF2O5S
Molecular Weight314.69 g/mol
Exact Mass313.98
IUPAC Name2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
SMILESCOCCOC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C10H9ClF2O5S/c1-17-4-5-18-10(14)8-6(12)2-3-7(9(8)13)19(11,15)16/h2-3H,4-5H2,1H3
InChIKeyGDKYLORKKVRXKR-UHFFFAOYSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 106206902
1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65375121
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
3-(tert-butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65372559
2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370851
cyclopentyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65398297
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65368086
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
ethyl 2-chlorosulfonyl-6-fluorobenzoate
CID 112556122
2,4-difluoro-3-methoxybenzenesulfonyl chloride
CID 84703410
2,6-difluoro-N-(3-methoxypropyl)-N-methyl-3-sulfamoylbenzamide
CID 63374883

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
The IUPAC name of 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate (CID 65373920) is 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate.
What is the SMILES notation for 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
The canonical SMILES for 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate is COCCOC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
The InChIKey is GDKYLORKKVRXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O5S/c1-17-4-5-18-10(14)8-6(12)2-3-7(9(8)13)19(11,15)16/h2-3H,4-5H2,1H3.
What are the key properties of 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate?
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate has a molecular weight of 314.69 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate is sourced from PubChem (CID 65373920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).